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Title: A Connection Between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates

Abstract

The empirical bond strength of the SiO bond correlates with the value of the electron density at the bond critical point calculated for a large number of silicates and observed for the silica polymorphs stishovite and coesite. The greater the bond strength, the greater the localization of the electron density at the critical point, the shorter the bond, and the greater the covalent character of the bonded interaction. Bond strength and resonance bond number are considered to represent similar properties of the electronic structure of the bond.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
15020919
Report Number(s):
PNNL-SA-43362
3273; KP1704020; TRN: US200521%%324
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry A, 108:7643-7645
Additional Journal Information:
Journal Volume: 108
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ELECTRON DENSITY; ELECTRONIC STRUCTURE; OXIDE MINERALS; SILICATES; STISHOVITE; CHEMICAL BONDS; BINDING ENERGY; Environmental Molecular Sciences Laboratory

Citation Formats

Gibbs, Gerald V, Cox, David F, and Rosso, Kevin M. A Connection Between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates. United States: N. p., 2004. Web. doi:10.1021/jp047202s.
Gibbs, Gerald V, Cox, David F, & Rosso, Kevin M. A Connection Between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates. United States. https://doi.org/10.1021/jp047202s
Gibbs, Gerald V, Cox, David F, and Rosso, Kevin M. 2004. "A Connection Between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates". United States. https://doi.org/10.1021/jp047202s.
@article{osti_15020919,
title = {A Connection Between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates},
author = {Gibbs, Gerald V and Cox, David F and Rosso, Kevin M},
abstractNote = {The empirical bond strength of the SiO bond correlates with the value of the electron density at the bond critical point calculated for a large number of silicates and observed for the silica polymorphs stishovite and coesite. The greater the bond strength, the greater the localization of the electron density at the critical point, the shorter the bond, and the greater the covalent character of the bonded interaction. Bond strength and resonance bond number are considered to represent similar properties of the electronic structure of the bond.},
doi = {10.1021/jp047202s},
url = {https://www.osti.gov/biblio/15020919}, journal = {Journal of Physical Chemistry A, 108:7643-7645},
number = ,
volume = 108,
place = {United States},
year = {Wed Aug 25 00:00:00 EDT 2004},
month = {Wed Aug 25 00:00:00 EDT 2004}
}